smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1(C)CCC(=O)C(C2(O)C(=O)NC(=O)NC2=O)C1=O	ZINC000101462946	372779050	/nfs/dbraw/zinc/77/90/50/372779050.db2.gz	SDULDIZCHCWWFG-UHFFFAOYSA-N	0	2	282.252	-0.715	50	30		CBEALN
C(=[NH+][N-]c1nn[nH]n1)c1ccc(C=[NH+]Nc2nnn[n-]2)cc1	ZINC000030761528	544417938	/nfs/dbraw/zinc/41/79/38/544417938.db2.gz	GBOVPZMAZCSYKZ-JTAXDKCCSA-N	0	2	298.274	-0.395	50	30		CBEALN
CC/N=C1\S[C@@H](CC(=O)NC(N)=O)C(=O)N1CC	ZINC000013116842	351335348	/nfs/dbraw/zinc/33/53/48/351335348.db2.gz	YMRGFUPHZQHMLB-VPDTZXFGSA-N	0	2	272.330	-0.089	50	30		CBEALN
CC/N=C1\SC(CC(=O)NC(N)=O)C(=O)N1CC	ZINC000013116842	351335356	/nfs/dbraw/zinc/33/53/56/351335356.db2.gz	YMRGFUPHZQHMLB-VPDTZXFGSA-N	0	2	272.330	-0.089	50	30		CBEALN
O=[N+]([O-])c1ccc(O)c(/C=N/C(CO)(CO)CO)c1	ZINC000025662987	351364530	/nfs/dbraw/zinc/36/45/30/351364530.db2.gz	DIQYZRWWCCNMRO-UUILKARUSA-N	0	2	270.241	-0.565	50	30		CBEALN
COC(=O)[C@@H]1CS[C@H](C(=O)OC)N1C(=O)CC#N	ZINC000004106653	351316209	/nfs/dbraw/zinc/31/62/09/351316209.db2.gz	VGENJTYTCYSUQH-POYBYMJQSA-N	0	2	272.282	-0.484	50	30		CBEALN
COC(=O)[C@H]1CS[C@@H](C(=O)OC)N1C(=O)CC#N	ZINC000004106664	169932899	/nfs/dbraw/zinc/93/28/99/169932899.db2.gz	VGENJTYTCYSUQH-SVRRBLITSA-N	0	2	272.282	-0.484	50	30		CBEALN
CC/N=C1/S[C@@H](CC(=O)NC(N)=O)C(=O)N1CC	ZINC000100635686	528829670	/nfs/dbraw/zinc/82/96/70/528829670.db2.gz	YMRGFUPHZQHMLB-RJQXTMFTSA-N	0	2	272.330	-0.089	50	30		CBEALN
CC/N=C1/SC(CC(=O)NC(N)=O)C(=O)N1CC	ZINC000100635686	528829674	/nfs/dbraw/zinc/82/96/74/528829674.db2.gz	YMRGFUPHZQHMLB-RJQXTMFTSA-N	0	2	272.330	-0.089	50	30		CBEALN
O=[N+]([O-])c1cccc(/C=N/C(CO)(CO)CO)c1O	ZINC000025663049	582111600	/nfs/dbraw/zinc/11/16/00/582111600.db2.gz	NOAWULJXHYKZDY-UUILKARUSA-N	0	2	270.241	-0.565	50	30		CBEALN
CCOC(=O)[C@](O)(NC(=O)CC#N)C(F)(F)F	ZINC000003138609	351311682	/nfs/dbraw/zinc/31/16/82/351311682.db2.gz	QXCXNOHFLJAKRD-SSDOTTSWSA-N	0	2	254.164	-0.170	50	30		CBEALN
OC(O)(C(F)C(O)(O)C(F)(F)F)C(F)(F)F	ZINC000004348156	351317506	/nfs/dbraw/zinc/31/75/06/351317506.db2.gz	NZCXKNVJJQJKKN-UHFFFAOYSA-N	0	2	262.077	-0.189	50	30		CBEALN
O=C1NC(=O)C(=NNc2ccc(F)cc2)C(=O)N1	ZINC000004549754	351321014	/nfs/dbraw/zinc/32/10/14/351321014.db2.gz	LGXAKCHKBRHJHQ-UHFFFAOYSA-N	0	2	250.189	-0.040	50	30		CBEALN
CCOC(=O)c1[nH]cnc1NN=C(C(N)=O)C(N)=S	ZINC000254738694	352384118	/nfs/dbraw/zinc/38/41/18/352384118.db2.gz	HFRKFJLEZUCBSZ-UHFFFAOYSA-N	0	2	284.301	-0.874	50	30		CBEALN
NC(=N[N+](=O)[O-])NN=Cc1cc([N+](=O)[O-])ccc1O	ZINC000001576877	303220272	/nfs/dbraw/zinc/22/02/72/303220272.db2.gz	UVRYLLBVQJLBMF-ONNFQVAWSA-N	0	2	268.189	-0.060	50	30		CBEALN
NC(=O)c1ccc(NN=C2C(=O)NC(=O)NC2=O)cc1	ZINC000004179724	351316455	/nfs/dbraw/zinc/31/64/55/351316455.db2.gz	CUQBFHGMALUMEO-UHFFFAOYSA-N	0	2	275.224	-0.240	50	30		CBEALN
N/C(=N\O)c1nonc1NCn1nnc2ccccc21	ZINC000004524396	351318657	/nfs/dbraw/zinc/31/86/57/351318657.db2.gz	ITGVBRYGLHQTPE-UHFFFAOYSA-N	0	2	274.244	-0.022	50	30		CBEALN
CN1CC[C@H](C(=O)Nc2nc(C#N)c(C#N)[nH]2)CC1=O	ZINC000045579435	419436527	/nfs/dbraw/zinc/43/65/27/419436527.db2.gz	KUZFCLHXSYSBLB-ZETCQYMHSA-N	0	2	272.268	-0.040	50	30		CBEALN
COC(=O)c1ccc(NN=C2C(=O)NC(=O)NC2=O)cc1	ZINC000017748564	534228498	/nfs/dbraw/zinc/22/84/98/534228498.db2.gz	ZSKREZJJCSQRKM-UHFFFAOYSA-N	0	2	290.235	-0.393	50	30		CBEALN
CC(=O)NCC(=O)N1CC[C@@H](Oc2nccnc2C#N)C1	ZINC000225801579	189765029	/nfs/dbraw/zinc/76/50/29/189765029.db2.gz	RYCADQQFYNKCDK-SNVBAGLBSA-N	0	2	289.295	-0.536	50	30		CBEALN
O=C1NC(=O)C(=NNc2ccc3c(c2)OCO3)C(=O)N1	ZINC000006438272	170201460	/nfs/dbraw/zinc/20/14/60/170201460.db2.gz	KQNJBIWXSROCKL-UHFFFAOYSA-N	0	2	276.208	-0.451	50	30		CBEALN
COC(=O)[C@H]1SC[C@H](C(=O)OC)N1C(=O)CC#N	ZINC000004106654	169932921	/nfs/dbraw/zinc/93/29/21/169932921.db2.gz	VGENJTYTCYSUQH-HTRCEHHLSA-N	0	2	272.282	-0.484	50	30		CBEALN
N#Cc1cccc(NN=C2C(=O)NC(=O)NC2=O)c1	ZINC000005568908	170114622	/nfs/dbraw/zinc/11/46/22/170114622.db2.gz	UNFFCIGSCPUZNL-UHFFFAOYSA-N	0	2	257.209	-0.308	50	30		CBEALN
COc1ccc(OC)c(NN=C2C(=O)NC(=O)NC2=O)c1	ZINC000006145622	170179342	/nfs/dbraw/zinc/17/93/42/170179342.db2.gz	MBDWRTMEPCOLDX-UHFFFAOYSA-N	0	2	292.251	-0.162	50	30		CBEALN
CC/N=C1/S[C@H](CC(=O)NC(N)=O)C(=O)N1CC	ZINC000100635688	528829353	/nfs/dbraw/zinc/82/93/53/528829353.db2.gz	YMRGFUPHZQHMLB-GJOZEXJASA-N	0	2	272.330	-0.089	50	30		CBEALN
CC/N=C1/SC(CC(=O)NC(N)=O)C(=O)N1CC	ZINC000100635688	528829366	/nfs/dbraw/zinc/82/93/66/528829366.db2.gz	YMRGFUPHZQHMLB-GJOZEXJASA-N	0	2	272.330	-0.089	50	30		CBEALN
O=C1NC(=O)C(=NNc2cc([N+](=O)[O-])ccc2O)C(=O)N1	ZINC000002135029	351307971	/nfs/dbraw/zinc/30/79/71/351307971.db2.gz	MOCCDYJPNJYYNS-UHFFFAOYSA-N	0	2	293.195	-0.566	50	30	biogenic,in-vitro	CBEALN
Cc1nc(C(=O)NCCc2n[nH]c(=O)[nH]2)ccc1C#N	ZINC000072311583	351647299	/nfs/dbraw/zinc/64/72/99/351647299.db2.gz	NGJAEDNVHPXKDZ-UHFFFAOYSA-N	0	2	272.268	-0.354	50	30		CBEALN
O=C(CCc1cc(=O)[nH]o1)ON1C(=O)CCC1=O	ZINC000334161213	353020286	/nfs/dbraw/zinc/02/02/86/353020286.db2.gz	WMPRCOHPZYLDRE-UHFFFAOYSA-N	0	2	254.198	-0.080	50	30		CBEALN
COc1cccc(NN=C2C(=O)NC(=O)NC2=O)c1	ZINC000004070966	533619007	/nfs/dbraw/zinc/61/90/07/533619007.db2.gz	LQUNZHVKHGPTOD-UHFFFAOYSA-N	0	2	262.225	-0.171	50	30		CBEALN
O=C([O-])Cn1c[n+](NC(=O)Cc2ccccc2)cn1	ZINC000001637799	372752493	/nfs/dbraw/zinc/75/24/93/372752493.db2.gz	CXOWCUGFOKCQKZ-UHFFFAOYSA-O	0	2	261.261	-0.432	50	30		CBEALN
CC/N=C1\S[C@H](CC(=O)NC(N)=O)C(=O)N1CC	ZINC000013116843	170532958	/nfs/dbraw/zinc/53/29/58/170532958.db2.gz	YMRGFUPHZQHMLB-NNMUPBNFSA-N	0	2	272.330	-0.089	50	30		CBEALN
CC/N=C1\SC(CC(=O)NC(N)=O)C(=O)N1CC	ZINC000013116843	170532960	/nfs/dbraw/zinc/53/29/60/170532960.db2.gz	YMRGFUPHZQHMLB-NNMUPBNFSA-N	0	2	272.330	-0.089	50	30		CBEALN
CN1CC[C@@H](C(=O)Nc2nc(C#N)c(C#N)[nH]2)CC1=O	ZINC000045579437	419435885	/nfs/dbraw/zinc/43/58/85/419435885.db2.gz	KUZFCLHXSYSBLB-SSDOTTSWSA-N	0	2	272.268	-0.040	50	30		CBEALN
N#Cc1ccccc1NN=C1C(=O)NC(=O)NC1=O	ZINC000004179715	351316844	/nfs/dbraw/zinc/31/68/44/351316844.db2.gz	OWFWWFBECGKBLP-UHFFFAOYSA-N	0	2	257.209	-0.308	50	30		CBEALN
N#Cc1c(=O)[n-]c(=O)[nH]c1NCC[NH+]1CCOCC1	ZINC000046089215	419434771	/nfs/dbraw/zinc/43/47/71/419434771.db2.gz	GKWOJTVGWWVSBQ-UHFFFAOYSA-N	0	2	265.273	-0.909	50	30		CBEALN
Cc1c(C#N)c(=O)n(CCO)c(O)c1CN1CCOCC1	ZINC000000139934	351299335	/nfs/dbraw/zinc/29/93/35/351299335.db2.gz	WUUHKCNYGBLTOQ-UHFFFAOYSA-N	0	2	293.323	-0.442	50	30		CBEALN
Cc1c(C#N)c(=O)n(CCO)c([O-])c1C[NH+]1CCOCC1	ZINC000000139934	351299338	/nfs/dbraw/zinc/29/93/38/351299338.db2.gz	WUUHKCNYGBLTOQ-UHFFFAOYSA-N	0	2	293.323	-0.442	50	30		CBEALN
CCOC(=O)C(C#N)N=Nc1nc[nH]c1C(=O)NC	ZINC000001414505	351302172	/nfs/dbraw/zinc/30/21/72/351302172.db2.gz	ZPDZKFPZJPSUCU-GIDUJCDVSA-N	0	2	264.245	-0.376	50	30		CBEALN
COc1ccc(NN=C2C(=O)NC(=O)NC2=O)cc1	ZINC000003897819	351315585	/nfs/dbraw/zinc/31/55/85/351315585.db2.gz	ZRTSXTLHSVJXAZ-UHFFFAOYSA-N	0	2	262.225	-0.171	50	30		CBEALN
CCOC(=O)c1[nH]cnc1N=NC1C(N)=NN(C)C1=O	ZINC000101389846	351782393	/nfs/dbraw/zinc/78/23/93/351782393.db2.gz	NTZBEJVYLLEHLY-LHHJGKSTSA-N	0	2	279.260	-0.902	50	30		CBEALN
COC(=O)[C@@H]1CS[C@@H](C(=O)OC)N1C(=O)CC#N	ZINC000004106658	169932906	/nfs/dbraw/zinc/93/29/06/169932906.db2.gz	VGENJTYTCYSUQH-XPUUQOCRSA-N	0	2	272.282	-0.484	50	30		CBEALN
COc1ccccc1NN=C1C(=O)NC(=O)NC1=O	ZINC000006674597	170225369	/nfs/dbraw/zinc/22/53/69/170225369.db2.gz	DUOMIXYZNGEHMO-UHFFFAOYSA-N	0	2	262.225	-0.171	50	30		CBEALN
CCOC(=O)c1[nH]cnc1N=NC1C(N)=NN(C)C1=O	ZINC000252622371	352378712	/nfs/dbraw/zinc/37/87/12/352378712.db2.gz	NTZBEJVYLLEHLY-UHFFFAOYSA-N	0	2	279.260	-0.902	50	30		CBEALN
N#Cc1c(O)cc(=O)[nH]c1SCC(=O)N1CCOCC1	ZINC000020428665	171193938	/nfs/dbraw/zinc/19/39/38/171193938.db2.gz	OMIBIPLEKGIOHV-UHFFFAOYSA-N	0	2	295.320	-0.097	50	30		CBEALN
CCOC(=O)[C@@](O)(NC(=O)CC#N)C(F)(F)F	ZINC000003138610	351311559	/nfs/dbraw/zinc/31/15/59/351311559.db2.gz	QXCXNOHFLJAKRD-ZETCQYMHSA-N	0	2	254.164	-0.170	50	30		CBEALN